• Journal of the Korean Chemical Society
• /
• v.45 no.5
• /
• pp.401-412
• /
• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.28 no.4
• /
• pp.371-381
• /
• 2004

Numerical simulation of $CO_2$ addition effects to fuel and oxidizer streams on flame structure has been conducted with detailed chemistry in H$_2$-O$_2$ diffusion flames of a counterflow configuration. An artificial species, which displaces added $CO_2$ in the fuel- and oxidizer-sides and has the same thermochemical, transport, and radiation properties to that of added $CO_2$, is introduced to extract pure chemical effects in flame structure. Chemical effects due to thermal dissociation of added $CO_2$ causes the reduction flame temperature in addition to some thermal effects. The reason why flame temperature due to chemical effects is larger in cases of $CO_2$ addition to oxidizer stream is well explained though a defined characteristic strain rate. The produced CO is responsible for the reaction, $CO_2$＋H=CO＋OH and takes its origin from chemical effects due to thermal dissociation. It is also found that the behavior of produced CO mole fraction is closely related to added $CO_2$ mole fraction, maximum H mole fraction and its position, and maximum flame temperature and its position.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.08a
• /
• pp.180-180
• /
• 2010

The design and implementation of high rate deposition process and anti-scratch property of silicon oxide film by PECVD with UHF power were investigated according to the effect of UHF input power with HF bias. New regime of high rate deposition of SiOx films by hybrid plasma process was investigated. The dissociation of OMCTS (C8H24Si4O4) precursor was controlled by plasma processes. SiOx films were deposited on polyethylene terephthalate (PET) and polycarbonate substrate by plasma enhanced chemical vapor deposition (PECVD) using OMCTS with oxygen carrier gas. As the input energy increased, the deposition rate of SiOx film increased. The plasma diagnostics were performed by optical emission spectrometry. The deposition rate was characterized by alpha-step. The mechanical properties of the coatings were examined by nano-indenter and pencil hardness, respectively. The deposition rate of the SiOx films could be controlled by the appropriate intensity of excited neutrals, ionized atoms and UHF input power with HF bias at room temperature, as well as the dissociation of OMCTS.

• Journal of the Korean Ceramic Society
• /
• v.32 no.11
• /
• pp.1255-1261
• /
• 1995

Mullite-spinel-zirconia composites were prepared by reaction sintering of calcined alumina and magnesia, and zircon powders. The influence of calcining temperature on densification processes and on mechaical properties of subsequently sintered compacts was investigated. The mullite was formed by the reaction of $\alpha$-Al2O3 and amorphous SiO2 at firing temperatures over 141$0^{\circ}C$. The mullitization proceeded more rapidly in the specimen calcined at 110$0^{\circ}C$ than at either 120$0^{\circ}C$ or 130$0^{\circ}C$. Microstructures before and after the mullitization (or mullite dissociation) showed different morphologies, and their effects on mechanical properties were significant. The flexural strength and fracture toughness of the specimen calcined at 130$0^{\circ}C$ and subsequently fired at 145$0^{\circ}C$ were 316 MPa and 4.2Mpa.m1/2, respectively.

• Journal of Mechanical Science and Technology
• /
• v.19 no.9
• /
• pp.1781-1789
• /
• 2005

In order to realistically predict the combustion characteristics of the oxy-fuel flame, the present study employs the non-adiabatic flame let approach. In this combustion model, the detailed equilibrium chemistry is utilized to accurately account for the thermal dissociation as well as to properly include the radiative cooling effects on the detailed chemistry. Numerical results indicate that the present approach has the capability to correctly capture the essential features and precise structure of the oxy-fuel flames. In this work, the detailed discussion has been made for the characteristics of oxy-fuel flames, the capability and defect of the present approach and also uncertainties of experimental data.

• Tribology and Lubricants
• /
• v.35 no.6
• /
• pp.362-368
• /
• 2019

In this study, mechanical and tribological properties were investigated by varying the process temperature (50, 100, 125 and 150℃) to reduce internal stress. The internal stress reduction by thermal dissociation ta-C coating film with increasing temperature is confirmed through the curvature radius of the ta-C coating according to the temperature of the SUS plate. As the coating temperature increased, the mechanical properties (hardness, modulus, toughness) deteriorated, which is in agreement with the Raman analysis results. As the temperature increased, the sp² phase ratio increased owing to the dissociation of the sp³ phase. The friction and wear properties are related to the process temperature during ta-C coating. Low friction and wear properties are observed in high hardness samples manufactured at 50℃, and wear resistance properties decreased with increasing temperature. The contact area is expected to increase owing to the decrease of hardness(72 GPa to 39 GPa) and fracture toughness with increasing temperature which accelerated wear because of the debris generated. It was confirmed that at process temperature of over than 100℃, the bond structure of the carbon film changed, and the effect of excellent internal stress was reduced. However, the wear resistance simultaneously decreased owing to the reduction in fracture toughness. Therefore, in order to increase industrial utilization, optimum temperature conditions that reduce internal stress and retain mechanical properties.

• Elastomers and Composites
• /
• v.47 no.4
• /
• pp.318-328
• /
• 2012

In this study, the one-component curable polyurethane resin was manufactured using blocked isocyanate and hybrid technology. To prepare the one-component curable hybrid polyurethane, silica hybrids including hydroxyl group was synthesized, and the size, shape and distribution of hybrid particle in polyurethane resin were confirmed. Then the dissociation property, mechanical property and molding property of blocked isocyanate were investigated. The dissociation property of blocked isocyanate in one-component curable polyurethane became better as the heating temperature and treatment time increased. The synthesized silica hybrid had spherical appearance and size of 23~27 nm in diameter, and it was observed that the hybrid particles were homogeneously distributed in polyurethane structure. In the case of hybrid polyurethane, the mechanical property, anti-abrasion and thermal property were higher than those of general polyurethane, and it was observed that the mechanical property was maintained when the plasticizer was introduced.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.6
• /
• pp.763-770
• /
• 2003

The $BH_5$ molecule, which is suggested as an intermediate of the acidolysis of $BH_4^-$, contains a weak two-electron-three-center bond and it requires extremely high-level of theories to calculate the energy and structure correctly. The structures and energies of $BH_5$ and the transition state for the hydrogen scrambling have been studied using recently developed multi-coefficient correlated quantum mechanical methods (MCCMs). The dissociation energies and the barrier heights agree very well with the previous results at the CCSD(T)/ TZ(3d1f1g, 2p1d) level. We have also calculated the potential energy curves for the dissociation of $BH_5$ to $BH_3$ and $H_2$. The lower levels of theory were unable to plot correct potential curves, whereas the MCCM methods give very good potential energy curves and requires much less computing resources than the CCSD(T)/ TZ(3d1f1g,2p1d) level. The potential energy of the $BH_5$ scrambling has been obtained by the multiconfiguration molecular mechanics algorithm (MCMM), and the rates are calculated using the variational transition state theory including multidimensional tunneling approximation. The rate constant at 300 K is 2.1 × $10^9s^{-1}$, and tunneling is very important.

• Bulletin of the Korean Chemical Society
• /
• v.23 no.2
• /
• pp.245-252
• /
• 2002

The computationally simple quantum mechanical method (VSCF-DWB-IOS) has been applied to studying the Ar-$CO_2$ vibrational predissociation phenomenon. The new methodology utilizes the vibrational self-consistent field method to determine the vibrational structure of the van der Waals complex, the distorted-wave Born approximation for dissociating process, and the infinite-order sudden approximation for the continuum dissociating product of $CO_2$. The dissociation due to the coupling of the symmetric stretching vibrational motion of $CO_2$ with the motion of the Ar van der Waals mode has been extensively investigated. The lifetimes of transient excited vibrational states, linewidths of absorption peak, and the rotational state distributions of the product, $CO_2$ have been computed. It has been found that the lifetime of the Ar-$CO_2$ in excited vibrational state is very long compared with that of triatomic van der Waals complexes and the product $CO_2$ carries a major portion of dissociation energy as a rotational energy.

• Textile Coloration and Finishing
• /
• v.21 no.3
• /
• pp.1-9
• /
• 2009

Polycarboxylics acids are used as crosslinking agents for cotton cellulose to produce durable finished press cotton fabric. It has been observed that the strength of the cotton fabric treated with polycarboxylic acids showed significant reduction as a result of the crosslinking process. The effect of acid-catalyzed depolymerization on the tear strength of cotton fabric is investigated by evaluating the cotton fabric treated by succinic acid, which does not crosslink cotton cellulose and form little ester on the cotton fabric. We find that the tear strength of cotton fabric treated with succinic acid decreases at elevated temperature due to acid-catalyzed depolymerization of cellulose. The magnitude of fabric strength reduction increases as the acid concentration increases. At a constant acid concentration, it increases as the curing temperature and time increases. It decreases as the pH of the acid solution increases. We also find that the dissociation constant of an acid also has a significant effect on the fabric strength reduction. The magnitude of fabric tear strength reduction increases as the acid dissociation constant decreases.